Try beta.chemspider
4-Methoxy-5-methyl[1,3]dioxolo[4,5-g]furo[2,3-b]quinolin-9(5H)-one
Cn1c2c(cc3c(c2OC)OCO3)c(=O)c4c1occ4
InChI=1S/C14H11NO5/c1-15-10-8(11(16)7-3-4-18-14(7)15)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3
JPFLOCYGHFOIEM-UHFFFAOYSA-N
CSID:167257, http://www.chemspider.com/Chemical-Structure.167257.html (accessed 21:53, May 2, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.32 (Adapted Stein & Brown method) Melting Pt (deg C): 163.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-007 (Modified Grain method) Subcooled liquid VP: 1.14E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.057 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.079E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -10.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8148 Biowin2 (Non-Linear Model) : 0.9607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1437 (months ) Biowin4 (Primary Survey Model) : 3.3746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5630 Biowin6 (MITI Non-Linear Model): 0.3176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6621 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00152 Pa (1.14E-005 mm Hg) Log Koa (Koawin est ): 12.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00197 Octanol/air (Koa) model: 1.72 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0665 Mackay model : 0.136 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.2822 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 227.2 Log Koc: 2.356 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.650 (BCF = 4.472) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 2.42E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.999E+008 hours (1.666E+007 days) Half-Life from Model Lake : 4.363E+009 hours (1.818E+008 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.38e-005 1.26 1000 Water 11.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.201 1.3e+004 0 Persistence Time: 2.6e+003 hr
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